MMsINC Database Search


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MMsINC code: MMs02813517

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂O

SMILES:

Clc1cc(NC(=O)N(CCCC)C)ccc1Cl

InChI:

InChI=1/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3658 kcal/mol

Physical Properties
Molecular Weight: 275.179 g/mol	logS: -3.83498	SlogP: 4.2572	Reactive groups: 0

Topological Properties
Globularity: 0.0393937	Sterimol/B1: 2.30533	Sterimol/B2: 3.08953	Sterimol/B3: 3.77257
Sterimol/B4: 6.14714	Sterimol/L: 15.9179

Surface and Volume Properties
Accessible surface: 503.692	Positive charged surface: 288.135	Negative charged surface: 215.556	Volume: 255.125
Hydrophobic surface: 450.603	Hydrophilic surface: 53.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.